4-[(4-cyanophenyl)methyl-propylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

C18H19N5O2 — CID 133384040

IUPAC4-[(4-cyanophenyl)methyl-propylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCCCN(Cc1ccc(C#N)cc1)c1c(C#N)c(=O)n(C)c(=O)n1C
InChIInChI=1S/C18H19N5O2/c1-4-9-23(12-14-7-5-13(10-19)6-8-14)16-15(11-20)17(24)22(3)18(25)21(16)2/h5-8H,4,9,12H2,1-3H3
InChIKeyRMDHIBWYKDIFTP-UHFFFAOYSA-N
MW337.38 g/mol
LogP1.24
Rot. Bonds5

About 4-[(4-cyanophenyl)methyl-propylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

4-[(4-cyanophenyl)methyl-propylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (PubChem CID 133384040) has the molecular formula C18H19N5O2 and a molecular weight of 337.38 g/mol. Its IUPAC name is 4-[(4-cyanophenyl)methyl-propylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[(4-cyanophenyl)methyl-propylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
PubChem CID133384040
Molecular FormulaC18H19N5O2
Molecular Weight337.38 g/mol
Exact Mass337.15
IUPAC Name4-[(4-cyanophenyl)methyl-propylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCCCN(Cc1ccc(C#N)cc1)c1c(C#N)c(=O)n(C)c(=O)n1C
InChIInChI=1S/C18H19N5O2/c1-4-9-23(12-14-7-5-13(10-19)6-8-14)16-15(11-20)17(24)22(3)18(25)21(16)2/h5-8H,4,9,12H2,1-3H3
InChIKeyRMDHIBWYKDIFTP-UHFFFAOYSA-N
XLogP1.24
TPSA94.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyanophenyl)methyl-propylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 4-[(4-cyanophenyl)methyl-propylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (CID 133384040) is 4-[(4-cyanophenyl)methyl-propylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[(4-cyanophenyl)methyl-propylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 4-[(4-cyanophenyl)methyl-propylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is CCCN(Cc1ccc(C#N)cc1)c1c(C#N)c(=O)n(C)c(=O)n1C.
What is the InChIKey of 4-[(4-cyanophenyl)methyl-propylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The InChIKey is RMDHIBWYKDIFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2/c1-4-9-23(12-14-7-5-13(10-19)6-8-14)16-15(11-20)17(24)22(3)18(25)21(16)2/h5-8H,4,9,12H2,1-3H3.
What are the key properties of 4-[(4-cyanophenyl)methyl-propylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
4-[(4-cyanophenyl)methyl-propylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile has a molecular weight of 337.38 g/mol, XLogP of 1.24, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyanophenyl)methyl-propylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 133384040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).